MMsINC Database Search


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MMsINC code: MMs00768538

Type: Neutral
Formula: C₁₉H₂₂O₃

SMILES:

O(C(C(OC(CC)C)=O)C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H22O3/c1-4-14(2)21-19(20)15(3)22-18-12-10-17(11-13-18)16-8-6-5-7-9-16/h5-15H,4H2,1-3H3/t14-,15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.4784 kcal/mol

Physical Properties
Molecular Weight: 298.382 g/mol	logS: -5.45321	SlogP: 4.4626	Reactive groups: 0

Topological Properties
Globularity: 0.0505383	Sterimol/B1: 2.7809	Sterimol/B2: 2.89178	Sterimol/B3: 5.10377
Sterimol/B4: 5.13781	Sterimol/L: 18.7779

Surface and Volume Properties
Accessible surface: 585.969	Positive charged surface: 336.081	Negative charged surface: 239.078	Volume: 309
Hydrophobic surface: 490.648	Hydrophilic surface: 95.321

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.